Conformer Generation on GEOM-DRUGS v1 (test)
72.7Recall Coverage MeanTorsional Diffusion
Evaluation results
| Method | Links | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| Torsional Diffusionthreshold=0.75 Å, denoising steps=202022.06 | 72.7 | 80 | 0.582 | 0.565 | 55.2 | 56.9 | 0.778 | 0.729 | |
| OMEGAthreshold=0.75 Å2022.06 | 53.4 | 54.6 | 0.841 | 0.762 | 40.5 | 33.3 | 0.946 | 0.854 | |
| GeoMolthreshold=0.75 Å2022.06 | 44.6 | 41.4 | 0.875 | 0.834 | 43 | 36.4 | 0.928 | 0.841 | |
| GeoDiffthreshold=0.75 Å, denoising steps=50002022.06 | 42.1 | 37.8 | 0.835 | 0.809 | 24.9 | 14.5 | 1.136 | 1.09 | |
| RDKit ETKDGthreshold=0.75 Å2022.06 | 38.4 | 28.6 | 1.058 | 1.002 | 40.9 | 30.8 | 0.995 | 0.895 |